Competitive adsorption of benzene and ethyl acetate onto zeolites: a simulation study

• Published in: Journal of materials science 2024-08, Vol.59 (31), p.14465-14481
• Main Authors: Yu, Fengqin, Xie, Qiang, Zhang, Zhijun, Yang, Shuai, Liu, Jinchang, Ren, Qiang, Liang, Dingcheng
• Format: Article
• Language: English
• Subjects: adsorption; benzene; calcium; Characterization and Evaluation of Materials; Chemistry and Materials Science; Classical Mechanics; Computation & Theory; Crystallography and Scattering Methods; ethyl acetate; Materials Science; Monte Carlo method; Polymer Sciences; Solid Mechanics; topology; volatile organic compounds; zeolites
• ISSN: 0022-2461; 1573-4803
• DOI: 10.1007/s10853-024-10069-w

Zeolites are widely used for removing volatile organic compounds (VOCs) in industrial processes. However, the understanding of the competitive adsorption behavior of multicomponent VOCs on zeolites remains insufficient. This study employed grand canonical Monte Carlo simulation to investigate the adsorption behaviors of nonpolar benzene and polar ethyl acetate in both pure and mixed forms on FAU, LTA and MFI zeolites. The effects of zeolite topology, Si/Al ratio, and compensating cations on competitive adsorption were explored. The results revealed that the adsorption capacities of benzene and ethyl acetate on FAU and LTA zeolites gradually increased with increasing Si/Al ratio, consistent with the increasing trends in their specific surface areas and pore volumes. However, the MFI zeolite shows no significant change in these properties with varying Si/Al ratios. Zeolites modified with Ca 2+ significantly improved the benzene and ethyl acetate adsorption capacities, while impact on ethyl acetate adsorption is minimal. Zeolites modified with K + reduced the adsorption capacities for both benzene and ethyl acetate. For binary mixtures, Na-FAU-1, Na-LTA-1, and Na-MFI-15 exhibited high selectivity for ethyl acetate. Increasing the Si/Al ratio and K + -modification reduced the adsorption selectivity of these zeolites for ethyl acetate. Ca 2+ -modification reduces the selectivity of LTA-1 toward ethyl acetate, with minimal impact on FAU-1 and MFI-15. Dynamic adsorption experiments with commercial zeolites confirm the reliability of the simulation results in predicting benzene and ethyl acetate adsorption performance. This study is expected to provide guidance for selecting appropriate zeolites for VOCs mixtures in practical applications. Graphical abstract